generate an occupation domain in icosahedral phases
(superspace group p-5-3m is assumed)
note the following assumption
structure has different decorations in ve
depending on positions of verteces in vi.
therefore the atom position of each atom
has to be the vector in ve.
input data
(0) inpm iapprx
inpm=0 separatel file (standard input, flnm1 and flnm2)
=1 standard input only
iapprx 0 reshape of OD
1 not reshape (use this)
(1) title (72a1)
(2) a,eps1,eps2,eps3,isys,eps0,ists,mode,itst
a: lattice papameter
eps1: axis component for pentagonal or trigonal distortion
eps2: planar component for pentagonal or trigonal distortion
eps3: rotation from icosahedral to cubic
isys: 1,2 for icosahedral
eps0: eps for domain (default 1.0 E-6)
ists: 0 normal mode
1 test mode (xi0 is neglected)
mode: 0 independent ODs (occupation domains) are written
1 all ODs are written
2 all ODs are are written in different sheest
-1 all independent ODs plus equivalent symmetry operators
which are specified in (11)
itst: 0: no test output 1-7 test output
7: output showing subdivision of a plane
(3) na, npod
na: number of ODs (<=namax=50)
npod : number of predefined occupation domains (<=namax=50)
******** if inpm=0 skip (4) ******
(4) flnm1
flnm1 : filename which gives the following items
******** if inpm=1 skip (01)-(07) ******
##########################################################################
(01) nsymo,icent,brv
nsymo: number of generators in symmetry operations
icent: give 1 for centrosymmetric
brv : 'p','i','f' for primitive, body-centered,face-centered
's' for face-centered with input data based on the primitive cell a0=a/2
(02) 'symmetry operator' header and
(03) x,y,z,t,u,v etc (symmetry operator in I.T. format)
***** repeat (03) nsymo times
(04) n, nej0, itype, str
n : serial number for the guide to the eye
nej0 :number of edge vectors for predefined occupation domain (<=nemax=5)
itype : 1 domain with icosahedral, degagonal, octagonal or dodecagonal symmetry
2 domain with other symmetry
-1 domain with icosahedral, degagonal or octagonal symmetry for test
-2 domain with other symmetry for test
negative itype is faster than positive one but
two calculations should give the same result (please test)
str : string for comments
(05) ej : edge vectors of their internal components or principal axes
ej(1)-ej(6)
(05) ej : edge vectors of their internal components or principal axes
ej(1)-ej(6)
repeat (5) ne times
(06) nth, (mej(1),mej(2),,),... nth times
nth: number of tetrahedra
mej: a triplet of vector numbers specifying a tetrahedron
(07) iaslct(1-(nsymo+icent*nsymo))
(60i1) 1:selected, 0:skipped **na times
******** repeat (04)-(07) npod times
###########################################################################
******** if inpm=0 skip (5) ******
(5) flnm2
flnm2 : filename which gives the following items
******** if inpm=1 skip (01)-(08) ******
############################################################################
(01) ia,symb,ien,ish,ne,be,bi,ramin,ramax,p,s1,s2 (*)
ia: OD number
OD with the same ia is regarded as the fragment of an
OD specified by ia. This enables to construct a complex
OD with several fragments or several holes
******note that each OD with the same ia should have the same
position in ve but may have a different position in vi
symb: site symbol
ien: color number
ish: 0: tetrahedron,
1: triacontahedron
2: sphere
if ish=2 then r=1 means 1.4325 (ca)
ne : number of edge vectors (ne <= 20)
consequtive three vectors are regarded as the edge vectors
of a tetrahedron defining the occupation domain
be: isotropic temperature factor in external space
bi: isotropic temperature factor in internal space
ramin : scale for unoccupied tetrahedron or rhombohedron
ramax : scale for occupied tetrahedron or rhombohedron
if ish=2 ramax=1 means shere with radius of 1.4325 (ca)
(radius of the shere equivalent to unit triacontahedron
creating the 3d penrose pattern)
p : occupation probability
negative p means that a hole in a occupation domain
s1 : percentage of second component
s2 : percentage of third component
(** one site is assumed to be occupied by two atoms**)
***** ish=-1 to use truncated triacontahedron *****
ra or rb=1 corresponds to the triacontahedron with
unit edge length
(02) x(1)-x(6): coordinate of atom in 5D
(03) xe1(1)-xe1(6),u1 shift vector in ve and magnitude (6D coordinates)
(04) xe2(1)-xe2(6),u2 shift vector in ve and magnitude (6D coordinates)
(05) xe3(1)-xe3(6),u3 shift vector in ve and magnitude (6D coordinates)
(06) xi(1)-xi(6),v shift vector in vi and magnitude (6D coordinates)
**************************************************************************
note x(1)-x(6) are set to be zeto in the program !!
**************************************************************************
******* if(ish > 0) skip (07) ****
(07) ej
ej: edge vectors of two triangles in the 6D coordinate system
repeat (07) ne times
***************notice****************
the internal components of consecutive ej are regarded as
the consecutive edge vectors of the polyhedron defining
the occupation domain
***************notice***************
(08) nth, (mej(1),mej(2),,),... nth times
nth: number of tetrahedra
mej: a triplet of vector numbers specifying a tetrahedron
******** repeat (01)-(08) na times
############################################################################
(6) ldev,ng,amag
ldev : 1 B&W 2 color
ng number of figures
amag magnification
(7) jcol
jcol : brightness (0 <=jcol <=10)
if jcol=-1 jcol is proportional to 1+cos(t)
where t is the angle between the plane normal and the
z axis
if jcol=-2 jcol is proportional to 1+cos(u)
where u is the angle between the plane normal and the
(112) axis
if jcol=-3 jcol is proportional to 1+cos(v)
where v is the angle between the plane normal and the
(111) axis
(8) iornt : orientation 1: portrait 2: landscape
(9) imode, wrl_file
imode : 0 shading 1 wire-frame & VRML
*****if imode=0 wrl_file is not necessary***
wrl_file: file_name of wrl_file
(10) jaslct (80i1)
if j-th column is 1, 2, or 3, j-th occupation domain is drawn
1: with shading
2: nonshading
3: shading all faces of a tetrahedron
0: j-th occupation domain is not drawn
**********if mode < 0 (11) is necessary otherwise skip (11)**********
(11) nt
nt: number of symetry operators for each selected OD (<=12)
**** nt <=12 ****
(11') nr, tt(1-6)
nr: symmetry operator number (its rotational part is used)
tt: translation vector
nr,tt for each atom
**** repeat (11') nt times ****
****************repeat (11) na times*********************
(12) rmag,icm,icase
rmag: magnification for ramin, ramax of ODs
icm : 0 give orientation matrix in (16) determined by VRML
1 give rotation angle around x, y or z axis in (16)
2 use unir matrix for orm in (16) This is necessary for
determining orientation matrix by VRML
icase: 1 projection along 5-fold axis
2 projection along 3-fold axis
3 projection along 2-fold axis
(13) shiftx,shifty,inum
shiftx: shift before plot in cm
shifty: shift before plot in cm
inum : 0 no number 1: occupation domain number is ploted
**** if imode = 1 skip (14)
(14) icolor(i),i=1,5 (only for imode=0)
if imode = 0 skip (15)
(15) rgbtbl (only for imode=1)
rgbtbl: three integers for R G B color (0<= R, G, B <=255)
**** repeat (15) 5 times for 5 atom colors
****** if icm=2 skip (16) ******
(16) orm (transposed)
(orm(1,1),orm(1,2),...,orm(3,3)
for orientation matrix (icm=0)
or a series of cmnd cmnd='rotn', ended with cmd='end' (icm=1)
***********repeat (10-16) ng times**************
File translated from
TEX
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TTH,
version 3.02.
On 15 Mar 2005, 15:45.